1,2-bis(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethane-1,2-diol

C20H30O2 — CID 573227

IUPAC1,2-bis(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethane-1,2-diol
SMILESCC1(C)C2CC=C(C(O)C(O)C3=CCC4CC3C4(C)C)C1C2
InChIInChI=1S/C20H30O2/c1-19(2)11-5-7-13(15(19)9-11)17(21)18(22)14-8-6-12-10-16(14)20(12,3)4/h7-8,11-12,15-18,21-22H,5-6,9-10H2,1-4H3
InChIKeyJOXINIOTZNSSOY-UHFFFAOYSA-N
MW302.46 g/mol
LogP3.69
Rot. Bonds3

About 1,2-bis(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethane-1,2-diol

1,2-bis(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethane-1,2-diol (PubChem CID 573227) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 1,2-bis(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethane-1,2-diol.

Molecular Properties

Compound Name1,2-bis(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethane-1,2-diol
PubChem CID573227
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name1,2-bis(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethane-1,2-diol
SMILESCC1(C)C2CC=C(C(O)C(O)C3=CCC4CC3C4(C)C)C1C2
InChIInChI=1S/C20H30O2/c1-19(2)11-5-7-13(15(19)9-11)17(21)18(22)14-8-6-12-10-16(14)20(12,3)4/h7-8,11-12,15-18,21-22H,5-6,9-10H2,1-4H3
InChIKeyJOXINIOTZNSSOY-UHFFFAOYSA-N
XLogP3.69
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethane-1,2-diol?
The IUPAC name of 1,2-bis(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethane-1,2-diol (CID 573227) is 1,2-bis(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethane-1,2-diol.
What is the SMILES notation for 1,2-bis(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethane-1,2-diol?
The canonical SMILES for 1,2-bis(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethane-1,2-diol is CC1(C)C2CC=C(C(O)C(O)C3=CCC4CC3C4(C)C)C1C2.
What is the InChIKey of 1,2-bis(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethane-1,2-diol?
The InChIKey is JOXINIOTZNSSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-19(2)11-5-7-13(15(19)9-11)17(21)18(22)14-8-6-12-10-16(14)20(12,3)4/h7-8,11-12,15-18,21-22H,5-6,9-10H2,1-4H3.
What are the key properties of 1,2-bis(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethane-1,2-diol?
1,2-bis(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethane-1,2-diol has a molecular weight of 302.46 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethane-1,2-diol is sourced from PubChem (CID 573227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).